REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bc2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XAVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GXLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.705 174.700 0.008 0.000 1.109 7 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 7 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 8 V N 4.205 124.177 119.914 0.096 0.000 2.488 8 V HA 0.529 4.648 4.120 -0.001 0.000 0.293 8 V C -0.340 175.845 176.094 0.152 0.000 1.027 8 V CA -0.727 61.659 62.300 0.144 0.000 0.862 8 V CB 1.551 33.422 31.823 0.081 0.000 1.008 8 V HN 0.830 nan 8.190 nan 0.000 0.428 9 I N 5.015 125.705 120.570 0.200 0.000 2.385 9 I HA 0.525 4.695 4.170 -0.001 0.000 0.294 9 I C 0.149 176.314 176.117 0.081 0.000 0.988 9 I CA -0.204 61.158 61.300 0.105 0.000 1.265 9 I CB 1.263 39.288 38.000 0.042 0.000 1.388 9 I HN 0.534 nan 8.210 nan 0.000 0.480 10 K N 4.171 124.601 120.400 0.049 0.000 2.480 10 K HA 0.418 4.738 4.320 -0.001 0.000 0.258 10 K C -1.122 175.492 176.600 0.024 0.000 0.990 10 K CA -1.089 55.225 56.287 0.045 0.000 0.857 10 K CB 1.675 34.204 32.500 0.047 0.000 1.384 10 K HN 0.571 nan 8.250 nan 0.000 0.446 11 N N 0.156 118.871 118.700 0.025 0.000 2.379 11 N HA 0.030 4.770 4.740 -0.001 0.000 0.260 11 N C 0.415 175.935 175.510 0.015 0.000 1.254 11 N CA -0.174 52.885 53.050 0.014 0.000 0.958 11 N CB 0.346 38.843 38.487 0.016 0.000 1.208 11 N HN 0.584 nan 8.380 nan 0.000 0.532 12 E N -1.126 119.079 120.200 0.010 0.000 2.110 12 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 12 E C 1.134 177.741 176.600 0.011 0.000 0.988 12 E CA 1.975 58.380 56.400 0.009 0.000 0.804 12 E CB -0.282 29.420 29.700 0.005 0.000 0.745 12 E HN 0.870 nan 8.360 nan 0.000 0.458 13 T N -3.019 111.543 114.554 0.013 0.000 3.067 13 T HA 0.150 4.499 4.350 -0.001 0.000 0.261 13 T C 1.616 176.327 174.700 0.019 0.000 1.110 13 T CA 0.515 62.623 62.100 0.013 0.000 1.113 13 T CB 0.336 69.211 68.868 0.011 0.000 0.917 13 T HN 0.294 nan 8.240 nan 0.000 0.499 14 G N 1.354 110.170 108.800 0.026 0.000 2.148 14 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 14 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 14 G C 0.983 175.910 174.900 0.045 0.000 0.981 14 G CA 1.003 46.124 45.100 0.035 0.000 0.670 14 G HN 0.927 nan 8.290 nan 0.000 0.528 15 T N -1.821 112.759 114.554 0.043 0.000 3.023 15 T HA 0.453 4.802 4.350 -0.001 0.000 0.266 15 T C 0.991 175.743 174.700 0.086 0.000 1.093 15 T CA 1.166 63.300 62.100 0.056 0.000 1.129 15 T CB 0.308 69.201 68.868 0.042 0.000 0.899 15 T HN 0.603 nan 8.240 nan 0.000 0.491 16 I N 1.838 122.454 120.570 0.078 0.000 2.499 16 I HA 0.499 4.669 4.170 -0.001 0.000 0.288 16 I C -0.632 175.538 176.117 0.089 0.000 1.048 16 I CA -0.911 60.444 61.300 0.093 0.000 1.062 16 I CB 2.332 40.374 38.000 0.069 0.000 1.238 16 I HN 0.238 nan 8.210 nan 0.000 0.426 17 S N 6.595 122.366 115.700 0.117 0.000 2.564 17 S HA 0.810 5.279 4.470 -0.001 0.000 0.274 17 S C -1.051 173.652 174.600 0.172 0.000 1.124 17 S CA -0.718 57.556 58.200 0.124 0.000 0.869 17 S CB 2.185 65.452 63.200 0.112 0.000 1.105 17 S HN 0.472 nan 8.310 nan 0.000 0.472 18 I N 2.060 122.754 120.570 0.207 0.000 2.468 18 I HA 0.396 4.565 4.170 -0.001 0.000 0.285 18 I C -0.710 175.685 176.117 0.463 0.000 1.039 18 I CA -0.397 61.098 61.300 0.325 0.000 1.074 18 I CB 2.313 40.469 38.000 0.259 0.000 1.228 18 I HN 0.653 nan 8.210 nan 0.000 0.436 19 S N 5.145 121.066 115.700 0.370 0.000 2.449 19 S HA 0.364 4.834 4.470 -0.001 0.000 0.310 19 S C -0.511 174.040 174.600 -0.082 0.000 1.096 19 S CA -0.628 57.667 58.200 0.159 0.000 1.095 19 S CB 1.671 64.903 63.200 0.053 0.000 1.007 19 S HN 0.603 nan 8.310 nan 0.000 0.474 20 Q N 2.872 122.273 119.800 -0.664 0.000 2.296 20 Q HA 0.323 4.663 4.340 -0.001 0.000 0.262 20 Q C 0.021 175.656 176.000 -0.607 0.000 0.981 20 Q CA -0.164 54.875 55.803 -1.273 0.000 0.905 20 Q CB 0.399 28.041 28.738 -1.828 0.000 1.186 20 Q HN 0.757 nan 8.270 nan 0.000 0.399 21 L N 2.827 123.753 121.223 -0.496 0.000 2.362 21 L HA 0.288 4.627 4.340 -0.001 0.000 0.204 21 L C 0.090 176.798 176.870 -0.269 0.000 1.060 21 L CA 0.267 54.930 54.840 -0.295 0.000 0.827 21 L CB 0.197 42.117 42.059 -0.231 0.000 1.027 21 L HN 0.614 nan 8.230 nan 0.000 0.474 22 N N -1.777 116.738 118.700 -0.307 0.000 2.902 22 N HA 0.228 4.967 4.740 -0.001 0.000 0.268 22 N C -0.032 175.394 175.510 -0.139 0.000 1.450 22 N CA -0.735 52.207 53.050 -0.179 0.000 0.819 22 N CB 1.358 39.747 38.487 -0.163 0.000 1.540 22 N HN -0.244 nan 8.380 nan 0.000 0.545 23 K N 0.034 120.439 120.400 0.007 0.000 2.059 23 K HA -0.084 4.236 4.320 -0.001 0.000 0.212 23 K C 0.174 176.915 176.600 0.234 0.000 1.050 23 K CA 1.407 57.763 56.287 0.114 0.000 0.927 23 K CB -0.097 32.478 32.500 0.126 0.000 0.714 23 K HN 0.380 nan 8.250 nan 0.000 0.447 24 N N -0.115 118.670 118.700 0.142 0.000 2.204 24 N HA 0.076 4.815 4.740 -0.001 0.000 0.219 24 N C -1.145 174.393 175.510 0.048 0.000 1.151 24 N CA 0.163 53.285 53.050 0.120 0.000 0.867 24 N CB 1.386 39.911 38.487 0.064 0.000 1.043 24 N HN -0.126 nan 8.380 nan 0.000 0.516 25 V N 1.291 121.207 119.914 0.003 0.000 2.443 25 V HA 0.443 4.563 4.120 -0.001 0.000 0.293 25 V C -1.099 175.005 176.094 0.015 0.000 1.021 25 V CA -0.754 61.494 62.300 -0.085 0.000 0.848 25 V CB 1.219 32.784 31.823 -0.429 0.000 0.998 25 V HN 0.060 nan 8.190 nan 0.000 0.424 26 W N 2.707 123.945 121.300 -0.104 0.000 2.864 26 W HA 0.752 5.412 4.660 -0.001 0.000 0.343 26 W C -0.587 175.920 176.519 -0.019 0.000 1.109 26 W CA -0.906 56.431 57.345 -0.013 0.000 1.192 26 W CB 1.804 31.326 29.460 0.104 0.000 1.426 26 W HN 0.268 nan 8.180 nan 0.000 0.529 27 V N 2.470 122.507 119.914 0.206 0.000 2.439 27 V HA 0.282 4.402 4.120 -0.001 0.000 0.282 27 V C -0.286 175.917 176.094 0.181 0.000 1.039 27 V CA -0.781 61.577 62.300 0.096 0.000 0.913 27 V CB 0.641 32.479 31.823 0.025 0.000 0.983 27 V HN 0.573 nan 8.190 nan 0.000 0.460 28 H N 1.150 120.279 119.070 0.097 0.000 2.457 28 H HA 0.809 5.364 4.556 -0.001 0.000 0.335 28 H C -0.663 174.708 175.328 0.072 0.000 1.115 28 H CA -0.630 55.472 56.048 0.090 0.000 1.219 28 H CB 1.572 31.370 29.762 0.061 0.000 1.471 28 H HN 0.493 nan 8.280 nan 0.000 0.491 29 T N 3.764 118.445 114.554 0.212 0.000 2.881 29 T HA 0.408 4.757 4.350 -0.001 0.000 0.290 29 T C -0.895 173.929 174.700 0.207 0.000 1.000 29 T CA -0.868 61.329 62.100 0.162 0.000 0.978 29 T CB 1.390 70.331 68.868 0.122 0.000 0.997 29 T HN 0.708 nan 8.240 nan 0.000 0.443 30 E N 1.686 122.033 120.200 0.245 0.000 2.293 30 E HA 0.563 4.912 4.350 -0.001 0.000 0.270 30 E C -0.924 175.897 176.600 0.367 0.000 0.879 30 E CA -0.695 55.873 56.400 0.280 0.000 0.756 30 E CB 1.799 31.687 29.700 0.313 0.000 1.208 30 E HN 0.431 nan 8.360 nan 0.000 0.428 31 L N 2.336 123.694 121.223 0.225 0.000 2.265 31 L HA 0.511 4.850 4.340 -0.001 0.000 0.288 31 L C 1.043 177.870 176.870 -0.072 0.000 1.058 31 L CA -0.716 54.185 54.840 0.102 0.000 0.809 31 L CB 1.004 43.081 42.059 0.030 0.000 1.179 31 L HN 0.673 nan 8.230 nan 0.000 0.429 39 V N 4.954 124.750 119.914 -0.195 0.000 2.370 39 V HA 0.758 4.877 4.120 -0.001 0.000 0.279 39 V C -2.291 173.844 176.094 0.068 0.000 1.029 39 V CA -1.908 60.317 62.300 -0.125 0.000 0.870 39 V CB 1.619 33.326 31.823 -0.194 0.000 0.984 39 V HN 0.704 nan 8.190 nan 0.000 0.451 40 P HA 0.308 nan 4.420 nan 0.000 0.276 40 P C -0.957 176.569 177.300 0.377 0.000 1.244 40 P CA -0.273 62.990 63.100 0.273 0.000 0.801 40 P CB 1.656 33.460 31.700 0.173 0.000 1.006 41 S N 1.247 117.139 115.700 0.319 0.000 2.614 41 S HA 0.376 4.845 4.470 -0.001 0.000 0.275 41 S C -0.936 173.681 174.600 0.027 0.000 1.161 41 S CA -0.708 57.558 58.200 0.110 0.000 0.969 41 S CB 0.145 63.185 63.200 -0.266 0.000 1.059 41 S HN 0.280 nan 8.310 nan 0.000 0.482 42 N N 2.248 120.937 118.700 -0.020 0.000 2.473 42 N HA 0.695 5.434 4.740 -0.001 0.000 0.291 42 N C 0.211 175.534 175.510 -0.311 0.000 1.083 42 N CA -0.140 52.833 53.050 -0.128 0.000 0.951 42 N CB 1.741 40.191 38.487 -0.061 0.000 1.164 42 N HN 0.778 nan 8.380 nan 0.000 0.480 43 G N -0.050 108.348 108.800 -0.670 0.000 3.022 43 G HA2 0.694 4.654 3.960 -0.001 0.000 0.284 43 G HA3 0.694 4.654 3.960 -0.001 0.000 0.284 43 G C -1.650 172.917 174.900 -0.554 0.000 1.375 43 G CA -0.216 44.360 45.100 -0.872 0.000 0.902 43 G HN 0.382 nan 8.290 nan 0.000 0.538 44 L N -0.764 120.343 121.223 -0.194 0.000 2.371 44 L HA 0.782 5.122 4.340 -0.001 0.000 0.262 44 L C -0.899 176.065 176.870 0.156 0.000 1.006 44 L CA -0.757 54.086 54.840 0.005 0.000 0.818 44 L CB 2.519 44.553 42.059 -0.042 0.000 1.354 44 L HN 0.355 nan 8.230 nan 0.000 0.415 45 V N 4.608 124.588 119.914 0.111 0.000 2.483 45 V HA 0.511 4.631 4.120 -0.001 0.000 0.297 45 V C -0.654 175.376 176.094 -0.107 0.000 1.027 45 V CA -0.545 61.758 62.300 0.004 0.000 0.855 45 V CB 1.654 33.489 31.823 0.019 0.000 0.995 45 V HN 0.501 nan 8.190 nan 0.000 0.424 46 L N 4.019 125.116 121.223 -0.211 0.000 2.325 46 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 46 L C -0.156 176.510 176.870 -0.339 0.000 1.004 46 L CA -0.508 54.192 54.840 -0.234 0.000 0.823 46 L CB 1.722 43.662 42.059 -0.199 0.000 1.236 46 L HN 0.536 nan 8.230 nan 0.000 0.415 47 N N 2.468 120.945 118.700 -0.370 0.000 2.437 47 N HA 0.254 4.993 4.740 -0.001 0.000 0.243 47 N C -0.484 174.925 175.510 -0.168 0.000 1.041 47 N CA -0.120 52.686 53.050 -0.407 0.000 0.940 47 N CB 0.886 39.069 38.487 -0.506 0.000 1.133 47 N HN 0.716 nan 8.380 nan 0.000 0.506 48 T N -0.549 113.926 114.554 -0.131 0.000 2.930 48 T HA 0.323 4.673 4.350 -0.001 0.000 0.290 48 T C 1.238 175.935 174.700 -0.005 0.000 1.052 48 T CA -0.369 61.712 62.100 -0.032 0.000 1.017 48 T CB 0.817 69.691 68.868 0.009 0.000 1.137 48 T HN 0.287 nan 8.240 nan 0.000 0.511 49 S N 0.204 115.923 115.700 0.031 0.000 2.507 49 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 49 S C 1.243 175.867 174.600 0.040 0.000 0.988 49 S CA 0.859 59.080 58.200 0.034 0.000 0.944 49 S CB -0.760 62.463 63.200 0.039 0.000 0.762 49 S HN 0.952 nan 8.310 nan 0.000 0.526 50 K N 0.130 120.565 120.400 0.057 0.000 2.455 50 K HA 0.587 4.906 4.320 -0.001 0.000 0.206 50 K C 0.648 177.275 176.600 0.046 0.000 1.027 50 K CA -0.125 56.204 56.287 0.070 0.000 1.113 50 K CB 0.287 32.861 32.500 0.124 0.000 0.850 50 K HN 0.397 nan 8.250 nan 0.000 0.503 51 G N 0.879 109.678 108.800 -0.002 0.000 2.381 51 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.672 51 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.672 51 G C -1.498 173.330 174.900 -0.120 0.000 1.324 51 G CA -1.134 43.941 45.100 -0.042 0.000 0.975 51 G HN 0.086 nan 8.290 nan 0.000 0.593 52 L N 0.066 121.202 121.223 -0.145 0.000 2.331 52 L HA 0.552 4.891 4.340 -0.001 0.000 0.278 52 L C 0.363 177.082 176.870 -0.251 0.000 1.106 52 L CA -0.872 53.832 54.840 -0.227 0.000 0.824 52 L CB 1.325 43.262 42.059 -0.204 0.000 1.142 52 L HN 0.393 nan 8.230 nan 0.000 0.443 53 V N 5.319 125.032 119.914 -0.334 0.000 2.384 53 V HA 0.429 4.548 4.120 -0.001 0.000 0.287 53 V C 0.146 176.086 176.094 -0.256 0.000 1.020 53 V CA -0.470 61.585 62.300 -0.409 0.000 0.850 53 V CB 1.731 33.076 31.823 -0.797 0.000 0.987 53 V HN 0.515 nan 8.190 nan 0.000 0.436 54 L N 4.712 125.837 121.223 -0.164 0.000 2.334 54 L HA 0.663 5.003 4.340 -0.001 0.000 0.272 54 L C -0.523 176.339 176.870 -0.013 0.000 1.020 54 L CA -0.995 53.810 54.840 -0.058 0.000 0.812 54 L CB 2.066 44.097 42.059 -0.047 0.000 1.264 54 L HN 0.300 nan 8.230 nan 0.000 0.439 55 V N 1.815 121.757 119.914 0.047 0.000 2.311 55 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 55 V C -0.781 175.361 176.094 0.081 0.000 1.022 55 V CA -0.368 61.950 62.300 0.031 0.000 0.830 55 V CB 0.643 32.463 31.823 -0.004 0.000 1.012 55 V HN 0.814 nan 8.190 nan 0.000 0.452 56 D N 2.469 122.902 120.400 0.055 0.000 10.707 56 D HA -0.137 4.502 4.640 -0.001 0.000 0.329 56 D C 0.431 176.790 176.300 0.100 0.000 3.123 56 D CA 1.001 55.021 54.000 0.033 0.000 2.734 56 D CB -0.016 40.763 40.800 -0.035 0.000 1.209 56 D HN 0.744 nan 8.370 nan 0.000 0.938 57 S N 0.383 116.074 115.700 -0.014 0.000 2.713 57 S HA 0.717 5.187 4.470 -0.001 0.000 0.213 57 S C 0.536 175.119 174.600 -0.029 0.000 1.176 57 S CA 0.479 58.651 58.200 -0.046 0.000 1.256 57 S CB 1.553 64.707 63.200 -0.076 0.000 0.951 57 S HN 0.660 nan 8.310 nan 0.000 0.506 58 S N -2.008 113.650 115.700 -0.071 0.000 2.794 58 S HA 0.429 4.898 4.470 -0.001 0.000 0.299 58 S C -0.042 174.513 174.600 -0.074 0.000 1.179 58 S CA -0.712 57.438 58.200 -0.083 0.000 0.838 58 S CB -0.061 63.163 63.200 0.039 0.000 1.206 58 S HN 0.669 nan 8.310 nan 0.000 0.523 59 W N 1.845 123.164 121.300 0.032 0.000 2.308 59 W HA -0.098 4.562 4.660 0.000 0.000 0.301 59 W C 0.798 177.344 176.519 0.044 0.000 1.220 59 W CA 1.602 58.968 57.345 0.035 0.000 1.240 59 W CB -0.190 29.293 29.460 0.039 0.000 1.142 59 W HN 0.786 nan 8.180 nan 0.000 0.521 60 D N -4.201 116.355 120.400 0.260 0.000 2.759 60 D HA 0.059 4.698 4.640 -0.001 0.000 0.321 60 D C 0.334 176.699 176.300 0.108 0.000 1.267 60 D CA -0.570 53.535 54.000 0.174 0.000 0.933 60 D CB 0.132 41.029 40.800 0.162 0.000 1.431 60 D HN -0.307 nan 8.370 nan 0.000 0.504 61 D N -0.503 119.950 120.400 0.087 0.000 2.149 61 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 61 D C 1.539 177.865 176.300 0.044 0.000 0.972 61 D CA 0.952 54.985 54.000 0.055 0.000 0.835 61 D CB 0.190 41.020 40.800 0.050 0.000 0.966 61 D HN 0.418 nan 8.370 nan 0.000 0.476 62 K N 0.928 121.359 120.400 0.051 0.000 2.009 62 K HA -0.129 4.191 4.320 -0.001 0.000 0.210 62 K C 2.371 178.996 176.600 0.042 0.000 1.049 62 K CA 0.862 57.173 56.287 0.040 0.000 0.929 62 K CB -0.177 32.347 32.500 0.041 0.000 0.714 62 K HN 0.068 nan 8.250 nan 0.000 0.440 63 L N 0.396 121.658 121.223 0.066 0.000 2.083 63 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 63 L C 2.464 179.358 176.870 0.040 0.000 1.083 63 L CA 1.428 56.312 54.840 0.075 0.000 0.752 63 L CB -0.509 41.636 42.059 0.144 0.000 0.899 63 L HN 0.306 nan 8.230 nan 0.000 0.433 64 T N -0.719 113.852 114.554 0.029 0.000 2.737 64 T HA -0.221 4.128 4.350 -0.001 0.000 0.265 64 T C 1.935 176.618 174.700 -0.029 0.000 1.038 64 T CA 1.323 63.413 62.100 -0.016 0.000 1.144 64 T CB -0.064 68.795 68.868 -0.014 0.000 0.866 64 T HN 0.228 nan 8.240 nan 0.000 0.434 65 K N 0.908 121.302 120.400 -0.009 0.000 2.057 65 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 65 K C 2.355 178.944 176.600 -0.018 0.000 1.049 65 K CA 1.522 57.801 56.287 -0.013 0.000 0.931 65 K CB -0.061 32.438 32.500 -0.002 0.000 0.714 65 K HN 0.395 nan 8.250 nan 0.000 0.440 66 E N 0.380 120.574 120.200 -0.009 0.000 2.072 66 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 66 E C 2.068 178.653 176.600 -0.025 0.000 0.985 66 E CA 0.818 57.211 56.400 -0.011 0.000 0.801 66 E CB -0.045 29.658 29.700 0.004 0.000 0.750 66 E HN 0.259 nan 8.360 nan 0.000 0.452 67 L N 1.041 122.242 121.223 -0.036 0.000 2.046 67 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 67 L C 2.051 178.869 176.870 -0.087 0.000 1.077 67 L CA 1.635 56.432 54.840 -0.071 0.000 0.747 67 L CB -0.359 41.621 42.059 -0.131 0.000 0.896 67 L HN 0.221 nan 8.230 nan 0.000 0.432 68 I N -0.386 120.134 120.570 -0.082 0.000 2.179 68 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 68 I C 2.429 178.516 176.117 -0.050 0.000 1.088 68 I CA 1.623 62.880 61.300 -0.072 0.000 1.357 68 I CB -0.419 37.545 38.000 -0.060 0.000 1.051 68 I HN 0.369 nan 8.210 nan 0.000 0.409 69 E N 0.444 120.618 120.200 -0.042 0.000 2.110 69 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 69 E C 2.296 178.867 176.600 -0.049 0.000 0.988 69 E CA 1.309 57.686 56.400 -0.038 0.000 0.804 69 E CB -0.118 29.564 29.700 -0.030 0.000 0.745 69 E HN 0.488 nan 8.360 nan 0.000 0.458 70 M N 0.502 120.070 119.600 -0.054 0.000 2.099 70 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 70 M C 2.664 178.902 176.300 -0.103 0.000 1.067 70 M CA 1.391 56.648 55.300 -0.073 0.000 1.124 70 M CB -0.358 32.208 32.600 -0.057 0.000 1.353 70 M HN 0.145 nan 8.290 nan 0.000 0.410 71 V N -1.880 117.995 119.914 -0.064 0.000 2.427 71 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 71 V C 1.671 177.795 176.094 0.050 0.000 1.051 71 V CA 1.716 64.020 62.300 0.008 0.000 1.048 71 V CB -1.112 30.753 31.823 0.069 0.000 0.666 71 V HN 0.449 nan 8.190 nan 0.000 0.456 72 E N 0.676 120.877 120.200 0.002 0.000 2.153 72 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 72 E C 2.210 178.791 176.600 -0.031 0.000 0.988 72 E CA 1.495 57.898 56.400 0.004 0.000 0.811 72 E CB -0.149 29.543 29.700 -0.014 0.000 0.746 72 E HN 0.725 nan 8.360 nan 0.000 0.466 73 K N 1.350 121.706 120.400 -0.073 0.000 2.062 73 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 73 K C 2.156 178.655 176.600 -0.169 0.000 1.051 73 K CA 1.261 57.489 56.287 -0.098 0.000 0.941 73 K CB 0.103 32.548 32.500 -0.092 0.000 0.719 73 K HN -0.172 nan 8.250 nan 0.000 0.440 74 K N 0.497 120.720 120.400 -0.295 0.000 2.002 74 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 74 K C 1.524 177.756 176.600 -0.613 0.000 1.048 74 K CA 1.807 57.761 56.287 -0.555 0.000 0.930 74 K CB -0.403 31.540 32.500 -0.928 0.000 0.714 74 K HN 0.157 nan 8.250 nan 0.000 0.438 75 F N 1.179 121.018 119.950 -0.185 0.000 2.789 75 F HA 0.214 4.740 4.527 -0.001 0.000 0.300 75 F C 0.220 175.966 175.800 -0.090 0.000 1.132 75 F CA 0.181 58.093 58.000 -0.147 0.000 1.404 75 F CB -0.021 38.871 39.000 -0.179 0.000 1.114 75 F HN 0.033 nan 8.300 nan 0.000 0.584 76 Q N 1.223 121.040 119.800 0.028 0.000 2.463 76 Q HA -0.234 4.105 4.340 -0.001 0.000 0.299 76 Q C -0.405 175.615 176.000 0.033 0.000 1.353 76 Q CA 1.022 56.834 55.803 0.014 0.000 0.828 76 Q CB -1.856 26.882 28.738 0.000 0.000 1.157 76 Q HN 0.733 nan 8.270 nan 0.000 0.436 77 K N -1.897 118.528 120.400 0.042 0.000 2.597 77 K HA 0.650 4.969 4.320 -0.001 0.000 0.282 77 K C -0.618 175.988 176.600 0.009 0.000 0.975 77 K CA -1.204 55.097 56.287 0.024 0.000 0.867 77 K CB 1.466 33.980 32.500 0.023 0.000 1.465 77 K HN -0.165 nan 8.250 nan 0.000 0.417 78 R N 0.900 121.398 120.500 -0.004 0.000 2.539 78 R HA 0.265 4.604 4.340 -0.001 0.000 0.275 78 R C -0.295 175.985 176.300 -0.032 0.000 1.077 78 R CA -0.801 55.291 56.100 -0.014 0.000 1.097 78 R CB 1.016 31.311 30.300 -0.010 0.000 1.018 78 R HN 0.464 nan 8.270 nan 0.000 0.483 79 V N 2.867 122.756 119.914 -0.041 0.000 2.470 79 V HA 0.011 4.130 4.120 -0.001 0.000 0.276 79 V C 1.579 177.646 176.094 -0.045 0.000 1.040 79 V CA 0.499 62.761 62.300 -0.064 0.000 1.008 79 V CB 0.971 32.752 31.823 -0.069 0.000 0.990 79 V HN 0.974 nan 8.190 nan 0.000 0.477 80 T N 0.489 115.013 114.554 -0.049 0.000 3.018 80 T HA 0.229 4.579 4.350 -0.001 0.000 0.246 80 T C 0.178 174.893 174.700 0.025 0.000 1.026 80 T CA -0.026 62.071 62.100 -0.004 0.000 1.081 80 T CB 0.278 69.160 68.868 0.025 0.000 0.970 80 T HN 0.602 nan 8.240 nan 0.000 0.475 81 D N -0.092 120.299 120.400 -0.014 0.000 2.732 81 D HA 0.684 5.323 4.640 -0.001 0.000 0.229 81 D C -1.618 174.690 176.300 0.013 0.000 1.152 81 D CA -0.546 53.500 54.000 0.078 0.000 0.854 81 D CB 2.893 43.785 40.800 0.153 0.000 1.590 81 D HN 0.070 nan 8.370 nan 0.000 0.468 82 V N 1.771 121.765 119.914 0.134 0.000 2.686 82 V HA 0.428 4.548 4.120 -0.001 0.000 0.306 82 V C -0.700 175.487 176.094 0.154 0.000 1.065 82 V CA -0.689 61.652 62.300 0.068 0.000 0.894 82 V CB 1.899 33.730 31.823 0.012 0.000 1.004 82 V HN 0.502 nan 8.190 nan 0.000 0.424 83 I N 5.407 126.030 120.570 0.088 0.000 2.330 83 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 83 I C -0.581 175.568 176.117 0.054 0.000 1.001 83 I CA -0.484 60.878 61.300 0.104 0.000 1.193 83 I CB 1.320 39.362 38.000 0.070 0.000 1.345 83 I HN 0.348 nan 8.210 nan 0.000 0.461 84 I N 6.085 126.682 120.570 0.046 0.000 2.312 84 I HA 0.077 4.246 4.170 -0.001 0.000 0.291 84 I C 1.610 177.729 176.117 0.003 0.000 1.031 84 I CA -0.009 61.283 61.300 -0.013 0.000 1.293 84 I CB 1.021 38.996 38.000 -0.043 0.000 1.403 84 I HN 0.641 nan 8.210 nan 0.000 0.484 85 T N 2.603 117.153 114.554 -0.007 0.000 3.043 85 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 85 T C 0.572 175.349 174.700 0.129 0.000 1.094 85 T CA 0.781 62.917 62.100 0.060 0.000 1.127 85 T CB -0.088 68.831 68.868 0.084 0.000 0.905 85 T HN 0.764 nan 8.240 nan 0.000 0.490 86 H N -1.911 117.130 119.070 -0.049 0.000 3.024 86 H HA 0.525 5.080 4.556 -0.001 0.000 0.324 86 H C -1.176 174.085 175.328 -0.113 0.000 1.347 86 H CA -0.552 55.446 56.048 -0.083 0.000 1.182 86 H CB 1.154 30.863 29.762 -0.089 0.000 1.889 86 H HN 0.053 nan 8.280 nan 0.000 0.528 87 A N 2.371 125.165 122.820 -0.042 0.000 2.916 87 A HA 0.190 4.509 4.320 -0.001 0.000 0.254 87 A C -0.381 177.226 177.584 0.039 0.000 1.544 87 A CA -0.067 51.932 52.037 -0.064 0.000 1.224 87 A CB -1.459 17.560 19.000 0.032 0.000 1.012 87 A HN 0.643 nan 8.150 nan 0.000 0.636 88 H N -1.700 117.281 119.070 -0.149 0.000 2.670 88 H HA 0.480 5.036 4.556 -0.001 0.000 0.361 88 H C 1.466 176.659 175.328 -0.225 0.000 1.169 88 H CA -0.665 55.368 56.048 -0.025 0.000 1.198 88 H CB 1.922 31.801 29.762 0.195 0.000 1.700 88 H HN 0.314 nan 8.280 nan 0.000 0.542 89 A N 1.283 124.171 122.820 0.114 0.000 1.915 89 A HA -0.292 4.027 4.320 -0.001 0.000 0.220 89 A C 1.839 179.340 177.584 -0.138 0.000 1.198 89 A CA 2.353 54.437 52.037 0.077 0.000 0.647 89 A CB -0.618 18.611 19.000 0.381 0.000 0.825 89 A HN 0.918 nan 8.150 nan 0.000 0.456 90 D N -1.380 118.773 120.400 -0.412 0.000 2.310 90 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 90 D C 1.714 177.645 176.300 -0.615 0.000 0.965 90 D CA 0.906 54.275 54.000 -1.051 0.000 0.879 90 D CB -0.302 39.496 40.800 -1.670 0.000 0.921 90 D HN 0.413 nan 8.370 nan 0.000 0.510 91 R N -0.034 120.190 120.500 -0.459 0.000 2.142 91 R HA 0.321 4.661 4.340 -0.001 0.000 0.204 91 R C 2.027 178.146 176.300 -0.302 0.000 1.059 91 R CA 0.046 55.917 56.100 -0.381 0.000 1.055 91 R CB -0.140 29.850 30.300 -0.517 0.000 0.976 91 R HN 0.251 nan 8.270 nan 0.000 0.483 92 I N 0.830 121.175 120.570 -0.376 0.000 4.025 92 I HA 0.161 4.330 4.170 -0.001 0.000 0.336 92 I C 1.310 177.179 176.117 -0.413 0.000 1.390 92 I CA 0.015 61.085 61.300 -0.384 0.000 1.099 92 I CB 0.328 38.044 38.000 -0.474 0.000 1.049 92 I HN 0.138 nan 8.210 nan 0.000 0.394 93 G N 0.580 109.196 108.800 -0.306 0.000 2.485 93 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.221 93 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.221 93 G C 1.339 176.245 174.900 0.009 0.000 1.115 93 G CA 0.769 45.819 45.100 -0.083 0.000 0.751 93 G HN 0.519 nan 8.290 nan 0.000 0.567 94 G N -0.051 108.728 108.800 -0.035 0.000 3.523 94 G HA2 0.271 4.230 3.960 -0.001 0.000 0.270 94 G HA3 0.271 4.230 3.960 -0.001 0.000 0.270 94 G C 1.199 176.091 174.900 -0.013 0.000 1.134 94 G CA 0.019 45.116 45.100 -0.004 0.000 0.825 94 G HN 0.291 nan 8.290 nan 0.000 0.534 95 I N 0.661 121.219 120.570 -0.020 0.000 2.208 95 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 95 I C 2.499 178.624 176.117 0.013 0.000 1.097 95 I CA 1.663 62.956 61.300 -0.011 0.000 1.363 95 I CB 0.051 38.047 38.000 -0.006 0.000 1.051 95 I HN 0.200 nan 8.210 nan 0.000 0.413 96 K N -0.561 119.862 120.400 0.039 0.000 2.063 96 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 96 K C 1.986 178.596 176.600 0.017 0.000 1.048 96 K CA 2.086 58.395 56.287 0.035 0.000 0.928 96 K CB -0.280 32.250 32.500 0.051 0.000 0.713 96 K HN 0.388 nan 8.250 nan 0.000 0.442 97 T N 2.036 116.598 114.554 0.013 0.000 2.708 97 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 97 T C 1.794 176.489 174.700 -0.008 0.000 1.037 97 T CA 1.476 63.577 62.100 0.002 0.000 1.146 97 T CB -0.186 68.681 68.868 -0.001 0.000 0.865 97 T HN 0.161 nan 8.240 nan 0.000 0.435 98 L N 0.699 121.914 121.223 -0.014 0.000 2.013 98 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 98 L C 2.731 179.590 176.870 -0.019 0.000 1.073 98 L CA 1.569 56.395 54.840 -0.022 0.000 0.753 98 L CB -0.657 41.384 42.059 -0.030 0.000 0.890 98 L HN 0.245 nan 8.230 nan 0.000 0.432 99 K N 0.153 120.545 120.400 -0.013 0.000 2.097 99 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 99 K C 1.931 178.527 176.600 -0.007 0.000 1.049 99 K CA 1.293 57.574 56.287 -0.011 0.000 0.933 99 K CB -0.156 32.341 32.500 -0.005 0.000 0.717 99 K HN 0.449 nan 8.250 nan 0.000 0.442 100 E N 0.612 120.810 120.200 -0.003 0.000 2.150 100 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 100 E C 1.674 178.271 176.600 -0.005 0.000 0.985 100 E CA 0.786 57.185 56.400 -0.002 0.000 0.814 100 E CB 0.082 29.783 29.700 0.001 0.000 0.752 100 E HN 0.234 nan 8.360 nan 0.000 0.466 101 R N -0.464 120.031 120.500 -0.009 0.000 2.317 101 R HA 0.110 4.449 4.340 -0.001 0.000 0.208 101 R C 0.907 177.201 176.300 -0.010 0.000 0.914 101 R CA 0.460 56.554 56.100 -0.010 0.000 1.060 101 R CB 0.626 30.917 30.300 -0.014 0.000 1.015 101 R HN 0.168 nan 8.270 nan 0.000 0.498 102 G N 1.876 110.670 108.800 -0.011 0.000 2.176 102 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 102 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 102 G C 0.100 174.992 174.900 -0.014 0.000 1.024 102 G CA -0.104 44.989 45.100 -0.011 0.000 0.755 102 G HN 0.263 nan 8.290 nan 0.000 0.507 103 I N 0.774 121.332 120.570 -0.019 0.000 2.395 103 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 103 I C 0.519 176.613 176.117 -0.039 0.000 1.023 103 I CA -0.774 60.513 61.300 -0.021 0.000 1.350 103 I CB 0.941 38.925 38.000 -0.025 0.000 1.409 103 I HN -0.142 nan 8.210 nan 0.000 0.507 104 K N 6.059 126.432 120.400 -0.044 0.000 2.363 104 K HA 0.279 4.598 4.320 -0.001 0.000 0.289 104 K C -0.167 176.319 176.600 -0.189 0.000 1.063 104 K CA -0.110 56.086 56.287 -0.151 0.000 0.967 104 K CB 0.836 33.224 32.500 -0.187 0.000 0.987 104 K HN 0.650 nan 8.250 nan 0.000 0.473 105 A N 6.049 128.763 122.820 -0.178 0.000 2.621 105 A HA 0.171 4.491 4.320 -0.001 0.000 0.329 105 A C -0.154 177.355 177.584 -0.126 0.000 1.458 105 A CA -0.621 51.357 52.037 -0.099 0.000 1.052 105 A CB -0.244 18.720 19.000 -0.060 0.000 1.142 105 A HN 0.600 nan 8.150 nan 0.000 0.523 106 H N 1.467 120.552 119.070 0.026 0.000 2.707 106 H HA 0.441 4.996 4.556 -0.001 0.000 0.359 106 H C 0.558 175.898 175.328 0.020 0.000 1.113 106 H CA 1.309 57.380 56.048 0.038 0.000 1.422 106 H CB 1.155 30.963 29.762 0.077 0.000 1.443 106 H HN 0.843 nan 8.280 nan 0.000 0.591 107 S N 0.429 116.207 115.700 0.130 0.000 2.633 107 S HA 0.163 4.632 4.470 -0.001 0.000 0.271 107 S C -0.264 174.360 174.600 0.040 0.000 1.112 107 S CA -0.733 57.505 58.200 0.064 0.000 0.828 107 S CB 0.865 64.076 63.200 0.019 0.000 1.086 107 S HN 0.738 nan 8.310 nan 0.000 0.461 108 T N -0.506 114.051 114.554 0.005 0.000 2.788 108 T HA 0.674 5.023 4.350 -0.001 0.000 0.287 108 T C 1.701 176.374 174.700 -0.045 0.000 1.007 108 T CA -0.196 61.883 62.100 -0.034 0.000 1.005 108 T CB 0.473 69.279 68.868 -0.104 0.000 1.012 108 T HN 1.610 nan 8.240 nan 0.000 0.530 109 A N 0.431 123.216 122.820 -0.060 0.000 1.969 109 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 109 A C 2.126 179.671 177.584 -0.064 0.000 1.169 109 A CA 1.296 53.302 52.037 -0.052 0.000 0.635 109 A CB -0.941 18.028 19.000 -0.051 0.000 0.810 109 A HN 0.786 nan 8.150 nan 0.000 0.445 110 L N -0.386 120.774 121.223 -0.106 0.000 2.056 110 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 110 L C 2.379 179.206 176.870 -0.072 0.000 1.078 110 L CA 2.701 57.475 54.840 -0.110 0.000 0.749 110 L CB -1.055 40.889 42.059 -0.191 0.000 0.901 110 L HN 0.329 nan 8.230 nan 0.000 0.433 111 T N -0.104 114.408 114.554 -0.069 0.000 2.788 111 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 111 T C 1.917 176.609 174.700 -0.014 0.000 1.044 111 T CA 1.244 63.323 62.100 -0.034 0.000 1.139 111 T CB -0.452 68.400 68.868 -0.027 0.000 0.867 111 T HN 0.524 nan 8.240 nan 0.000 0.454 112 A N 2.272 125.082 122.820 -0.016 0.000 1.877 112 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 112 A C 2.229 179.820 177.584 0.010 0.000 1.186 112 A CA 1.946 53.981 52.037 -0.002 0.000 0.620 112 A CB -0.593 18.402 19.000 -0.008 0.000 0.822 112 A HN 0.777 nan 8.150 nan 0.000 0.443 113 E N -0.078 120.121 120.200 -0.001 0.000 2.106 113 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 113 E C 1.883 178.498 176.600 0.025 0.000 0.984 113 E CA 1.075 57.480 56.400 0.008 0.000 0.806 113 E CB -0.480 29.216 29.700 -0.006 0.000 0.750 113 E HN 0.564 nan 8.360 nan 0.000 0.458 114 L N 0.843 122.081 121.223 0.025 0.000 2.141 114 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 114 L C 2.740 179.671 176.870 0.102 0.000 1.094 114 L CA 0.875 55.746 54.840 0.052 0.000 0.763 114 L CB -0.468 41.612 42.059 0.035 0.000 0.908 114 L HN 0.276 nan 8.230 nan 0.000 0.437 115 A N 0.261 123.142 122.820 0.101 0.000 1.877 115 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 115 A C 2.394 180.090 177.584 0.188 0.000 1.186 115 A CA 1.928 54.075 52.037 0.183 0.000 0.620 115 A CB -0.423 18.643 19.000 0.110 0.000 0.822 115 A HN 0.300 nan 8.150 nan 0.000 0.443 116 K N -0.115 120.347 120.400 0.103 0.000 2.057 116 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 116 K C 2.162 178.792 176.600 0.050 0.000 1.049 116 K CA 1.843 58.171 56.287 0.067 0.000 0.931 116 K CB -0.177 32.347 32.500 0.040 0.000 0.714 116 K HN 0.449 nan 8.250 nan 0.000 0.440 117 K N 0.297 120.730 120.400 0.056 0.000 2.097 117 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 117 K C 0.974 177.600 176.600 0.043 0.000 1.050 117 K CA 1.427 57.740 56.287 0.043 0.000 0.938 117 K CB 0.081 32.610 32.500 0.047 0.000 0.718 117 K HN 0.114 nan 8.250 nan 0.000 0.442 118 N N 0.070 118.821 118.700 0.084 0.000 2.370 118 N HA 0.050 4.789 4.740 -0.001 0.000 0.198 118 N C 0.390 175.812 175.510 -0.146 0.000 1.156 118 N CA 0.930 54.020 53.050 0.065 0.000 0.839 118 N CB 0.774 39.422 38.487 0.268 0.000 0.989 118 N HN 0.471 nan 8.380 nan 0.000 0.468 119 G N -0.330 108.405 108.800 -0.108 0.000 2.148 119 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.254 119 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.254 119 G C -0.264 174.490 174.900 -0.242 0.000 0.981 119 G CA 0.177 45.163 45.100 -0.190 0.000 0.670 119 G HN 0.342 nan 8.290 nan 0.000 0.528 120 Y N 0.494 120.812 120.300 0.029 0.000 2.432 120 Y HA 0.564 5.113 4.550 -0.001 0.000 0.322 120 Y C 1.083 176.991 175.900 0.014 0.000 1.246 120 Y CA -0.966 57.149 58.100 0.024 0.000 1.268 120 Y CB 0.657 39.134 38.460 0.027 0.000 1.276 120 Y HN 0.183 nan 8.280 nan 0.000 0.499 121 E N 0.813 121.134 120.200 0.201 0.000 2.373 121 E HA 0.023 4.372 4.350 -0.001 0.000 0.267 121 E C -0.722 175.928 176.600 0.084 0.000 1.032 121 E CA -0.347 56.114 56.400 0.102 0.000 0.889 121 E CB 0.609 30.353 29.700 0.073 0.000 0.984 121 E HN 0.488 nan 8.360 nan 0.000 0.425 122 E N 3.495 123.726 120.200 0.051 0.000 2.366 122 E HA 0.064 4.414 4.350 -0.001 0.000 0.266 122 E C -2.141 174.464 176.600 0.008 0.000 1.015 122 E CA -1.580 54.838 56.400 0.031 0.000 0.906 122 E CB 0.579 30.292 29.700 0.021 0.000 0.979 122 E HN 0.179 nan 8.360 nan 0.000 0.443 123 P HA 0.043 nan 4.420 nan 0.000 0.289 123 P C 0.602 177.885 177.300 -0.029 0.000 1.299 123 P CA -0.375 62.712 63.100 -0.023 0.000 0.766 123 P CB 0.601 32.289 31.700 -0.021 0.000 1.226 124 L N -0.718 120.475 121.223 -0.051 0.000 2.083 124 L HA -0.028 4.311 4.340 -0.001 0.000 0.209 124 L C 1.539 178.397 176.870 -0.019 0.000 1.083 124 L CA 1.408 56.218 54.840 -0.051 0.000 0.752 124 L CB -1.320 40.676 42.059 -0.104 0.000 0.899 124 L HN 0.730 nan 8.230 nan 0.000 0.433 125 G N 0.729 109.526 108.800 -0.005 0.000 2.221 125 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.265 125 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.265 125 G C 0.486 175.392 174.900 0.011 0.000 1.041 125 G CA 0.637 45.736 45.100 -0.001 0.000 0.807 125 G HN 0.619 nan 8.290 nan 0.000 0.502 126 D N -0.817 119.606 120.400 0.038 0.000 2.301 126 D HA 0.036 4.676 4.640 -0.001 0.000 0.206 126 D C 1.497 177.838 176.300 0.069 0.000 0.979 126 D CA -0.044 53.992 54.000 0.060 0.000 0.874 126 D CB -0.019 40.841 40.800 0.100 0.000 0.968 126 D HN 0.511 nan 8.370 nan 0.000 0.510 127 L N 1.257 122.529 121.223 0.081 0.000 2.439 127 L HA 0.117 4.457 4.340 -0.001 0.000 0.269 127 L C 0.808 177.699 176.870 0.035 0.000 1.179 127 L CA -0.138 54.744 54.840 0.070 0.000 0.828 127 L CB 0.630 42.740 42.059 0.085 0.000 1.106 127 L HN -0.060 nan 8.230 nan 0.000 0.467 128 Q N 0.633 120.459 119.800 0.043 0.000 2.286 128 Q HA 0.292 4.631 4.340 -0.001 0.000 0.250 128 Q C 1.055 177.088 176.000 0.055 0.000 1.021 128 Q CA -0.613 55.208 55.803 0.030 0.000 0.930 128 Q CB 0.918 29.679 28.738 0.038 0.000 1.266 128 Q HN 0.584 nan 8.270 nan 0.000 0.491 129 T N -0.303 114.285 114.554 0.057 0.000 2.721 129 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 129 T C 0.620 175.444 174.700 0.207 0.000 1.038 129 T CA 1.140 63.313 62.100 0.121 0.000 1.145 129 T CB 0.071 69.018 68.868 0.132 0.000 0.858 129 T HN 0.260 nan 8.240 nan 0.000 0.459 130 V N 1.394 121.422 119.914 0.190 0.000 2.488 130 V HA 0.404 4.524 4.120 -0.001 0.000 0.293 130 V C -0.529 175.652 176.094 0.144 0.000 1.027 130 V CA -0.734 61.704 62.300 0.229 0.000 0.862 130 V CB 2.016 33.965 31.823 0.211 0.000 1.008 130 V HN 0.121 nan 8.190 nan 0.000 0.428 131 T N 4.205 118.846 114.554 0.145 0.000 2.861 131 T HA 0.519 4.868 4.350 -0.001 0.000 0.287 131 T C -0.598 174.157 174.700 0.092 0.000 1.003 131 T CA -0.616 61.540 62.100 0.094 0.000 0.977 131 T CB 1.435 70.349 68.868 0.076 0.000 0.996 131 T HN 0.645 nan 8.240 nan 0.000 0.448 132 N N 2.052 120.782 118.700 0.051 0.000 2.407 132 N HA 0.647 5.387 4.740 -0.001 0.000 0.277 132 N C -1.518 173.969 175.510 -0.038 0.000 0.995 132 N CA -0.605 52.469 53.050 0.039 0.000 0.903 132 N CB 1.206 39.719 38.487 0.045 0.000 1.218 132 N HN 0.284 nan 8.380 nan 0.000 0.487 133 L N 1.327 122.505 121.223 -0.075 0.000 2.362 133 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 133 L C 0.037 176.741 176.870 -0.277 0.000 0.998 133 L CA -0.549 54.121 54.840 -0.282 0.000 0.820 133 L CB 1.676 43.461 42.059 -0.457 0.000 1.270 133 L HN 0.399 nan 8.230 nan 0.000 0.415 134 K N 2.950 123.143 120.400 -0.345 0.000 2.464 134 K HA 0.457 4.777 4.320 -0.001 0.000 0.252 134 K C -1.392 175.058 176.600 -0.250 0.000 1.000 134 K CA -0.407 55.770 56.287 -0.183 0.000 0.951 134 K CB 0.430 32.872 32.500 -0.095 0.000 1.183 134 K HN 0.367 nan 8.250 nan 0.000 0.445 135 F N 3.937 123.879 119.950 -0.012 0.000 2.406 135 F HA 0.258 4.784 4.527 -0.001 0.000 0.358 135 F C 1.353 177.149 175.800 -0.007 0.000 1.161 135 F CA 0.592 58.584 58.000 -0.013 0.000 1.185 135 F CB 0.797 39.782 39.000 -0.024 0.000 1.421 135 F HN 0.958 nan 8.300 nan 0.000 0.576 136 G N 2.874 111.744 108.800 0.117 0.000 2.557 136 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.292 136 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.292 136 G C 1.158 176.093 174.900 0.058 0.000 1.162 136 G CA 0.463 45.610 45.100 0.078 0.000 0.964 136 G HN 0.514 nan 8.290 nan 0.000 0.541 137 N N 0.410 119.147 118.700 0.062 0.000 2.299 137 N HA 0.135 4.874 4.740 -0.001 0.000 0.187 137 N C 0.992 176.540 175.510 0.062 0.000 1.099 137 N CA 0.477 53.554 53.050 0.044 0.000 0.867 137 N CB -0.014 38.493 38.487 0.034 0.000 0.974 137 N HN 0.477 nan 8.380 nan 0.000 0.477 138 M N 2.228 121.891 119.600 0.106 0.000 2.156 138 M HA 0.167 4.647 4.480 -0.001 0.000 0.345 138 M C -0.723 175.668 176.300 0.152 0.000 1.398 138 M CA 0.022 55.407 55.300 0.141 0.000 1.148 138 M CB 0.291 32.978 32.600 0.145 0.000 1.663 138 M HN -0.227 nan 8.290 nan 0.000 0.464 139 K N 3.851 124.315 120.400 0.106 0.000 2.258 139 K HA 0.577 4.897 4.320 -0.001 0.000 0.284 139 K C -1.253 175.410 176.600 0.105 0.000 1.051 139 K CA -0.542 55.794 56.287 0.082 0.000 0.923 139 K CB 1.103 33.627 32.500 0.040 0.000 1.046 139 K HN 0.495 nan 8.250 nan 0.000 0.474 140 V N 2.760 122.751 119.914 0.128 0.000 2.577 140 V HA 0.256 4.376 4.120 -0.001 0.000 0.303 140 V C -0.600 175.580 176.094 0.144 0.000 1.042 140 V CA -0.841 61.547 62.300 0.146 0.000 0.872 140 V CB 1.695 33.662 31.823 0.239 0.000 0.998 140 V HN 0.782 nan 8.190 nan 0.000 0.423 141 E N 2.809 123.122 120.200 0.188 0.000 2.187 141 E HA 0.645 4.994 4.350 -0.001 0.000 0.268 141 E C -0.640 176.114 176.600 0.257 0.000 0.896 141 E CA -0.490 56.050 56.400 0.233 0.000 0.766 141 E CB 1.942 31.840 29.700 0.331 0.000 1.142 141 E HN 0.822 nan 8.360 nan 0.000 0.408 142 T N 1.478 116.173 114.554 0.235 0.000 2.824 142 T HA 0.571 4.921 4.350 -0.001 0.000 0.280 142 T C -0.800 174.111 174.700 0.352 0.000 0.995 142 T CA -0.729 61.521 62.100 0.250 0.000 1.009 142 T CB 0.743 69.714 68.868 0.172 0.000 0.955 142 T HN 0.340 nan 8.240 nan 0.000 0.452 143 F N 3.833 123.892 119.950 0.181 0.000 2.557 143 F HA 0.535 5.062 4.527 -0.001 0.000 0.316 143 F C -1.732 174.165 175.800 0.161 0.000 1.141 143 F CA -2.140 55.960 58.000 0.167 0.000 0.922 143 F CB 1.660 40.779 39.000 0.199 0.000 1.194 143 F HN 0.776 nan 8.300 nan 0.000 0.443 144 Y N 9.602 129.598 120.300 -0.507 0.000 2.454 144 Y HA 0.449 4.998 4.550 -0.001 0.000 0.345 144 Y C -1.898 173.378 175.900 -1.041 0.000 0.970 144 Y CA -2.841 54.935 58.100 -0.540 0.000 1.204 144 Y CB 1.017 39.304 38.460 -0.287 0.000 1.122 144 Y HN 0.458 nan 8.280 nan 0.000 0.514 145 P HA 0.239 nan 4.420 nan 0.000 0.240 145 P C 0.232 177.003 177.300 -0.880 0.000 1.190 145 P CA 1.273 63.715 63.100 -1.097 0.000 0.781 145 P CB 0.675 32.065 31.700 -0.515 0.000 0.931 146 G N 0.056 108.002 108.800 -1.423 0.000 2.353 146 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.615 146 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.615 146 G C -1.447 173.056 174.900 -0.662 0.000 1.280 146 G CA -0.999 43.512 45.100 -0.983 0.000 1.000 146 G HN 0.081 nan 8.290 nan 0.000 0.516 147 K N 0.038 120.229 120.400 -0.348 0.000 2.295 147 K HA 0.566 4.885 4.320 -0.001 0.000 0.270 147 K C 0.981 177.439 176.600 -0.237 0.000 1.011 147 K CA 0.501 56.618 56.287 -0.284 0.000 0.953 147 K CB 1.370 33.573 32.500 -0.495 0.000 0.956 147 K HN 1.110 nan 8.250 nan 0.000 0.477 148 G N 0.219 108.817 108.800 -0.337 0.000 3.507 148 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.162 148 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.162 148 G C 0.532 174.777 174.900 -1.091 0.000 1.230 148 G CA -0.124 44.504 45.100 -0.787 0.000 1.412 148 G HN 0.727 nan 8.290 nan 0.000 0.723 149 H N 1.289 119.377 119.070 -1.637 0.000 2.387 149 H HA 0.111 4.666 4.556 -0.001 0.000 0.299 149 H C 1.244 176.263 175.328 -0.515 0.000 1.099 149 H CA 2.660 58.011 56.048 -1.161 0.000 1.315 149 H CB -0.076 29.209 29.762 -0.796 0.000 1.380 149 H HN 0.601 nan 8.280 nan 0.000 0.513 150 T N -3.832 110.411 114.554 -0.519 0.000 2.778 150 T HA 0.170 4.520 4.350 -0.001 0.000 0.293 150 T C 0.867 175.525 174.700 -0.071 0.000 1.144 150 T CA -0.395 61.520 62.100 -0.309 0.000 1.010 150 T CB 1.579 70.188 68.868 -0.431 0.000 1.325 150 T HN 0.273 nan 8.240 nan 0.000 0.515 151 E N 0.205 120.435 120.200 0.050 0.000 2.152 151 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 151 E C 1.095 177.673 176.600 -0.037 0.000 0.983 151 E CA 1.600 57.943 56.400 -0.094 0.000 0.818 151 E CB 0.000 29.678 29.700 -0.036 0.000 0.758 151 E HN 0.728 nan 8.360 nan 0.000 0.467 152 D N 0.228 120.608 120.400 -0.033 0.000 2.360 152 D HA -0.109 4.530 4.640 -0.001 0.000 0.210 152 D C 0.045 176.393 176.300 0.081 0.000 1.047 152 D CA -0.286 53.693 54.000 -0.035 0.000 0.854 152 D CB -0.897 39.859 40.800 -0.072 0.000 0.936 152 D HN 0.254 nan 8.370 nan 0.000 0.514 153 N N 1.643 120.372 118.700 0.050 0.000 2.292 153 N HA 0.013 4.752 4.740 -0.001 0.000 0.258 153 N C 0.418 175.992 175.510 0.107 0.000 1.261 153 N CA 0.001 53.074 53.050 0.038 0.000 0.845 153 N CB 0.634 39.045 38.487 -0.127 0.000 1.064 153 N HN 0.320 nan 8.380 nan 0.000 0.471 154 I N -1.682 118.954 120.570 0.109 0.000 2.957 154 I HA 0.666 4.835 4.170 -0.001 0.000 0.310 154 I C -0.211 175.967 176.117 0.101 0.000 1.063 154 I CA -1.397 59.967 61.300 0.106 0.000 1.033 154 I CB 1.925 40.008 38.000 0.137 0.000 1.230 154 I HN 0.401 nan 8.210 nan 0.000 0.447 155 V N 1.847 121.846 119.914 0.142 0.000 2.881 155 V HA 0.791 4.911 4.120 -0.001 0.000 0.316 155 V C -0.420 175.807 176.094 0.223 0.000 1.070 155 V CA -0.700 61.711 62.300 0.185 0.000 0.976 155 V CB 1.625 33.599 31.823 0.251 0.000 1.038 155 V HN 0.646 nan 8.190 nan 0.000 0.446 156 V N 2.636 122.659 119.914 0.181 0.000 2.540 156 V HA 0.511 4.630 4.120 -0.001 0.000 0.302 156 V C -0.834 175.371 176.094 0.185 0.000 1.035 156 V CA -0.360 62.045 62.300 0.174 0.000 0.873 156 V CB 1.815 33.700 31.823 0.102 0.000 0.992 156 V HN 1.063 nan 8.190 nan 0.000 0.428 157 W N 6.218 127.476 121.300 -0.071 0.000 2.785 157 W HA 0.644 5.304 4.660 -0.001 0.000 0.333 157 W C -1.995 174.476 176.519 -0.080 0.000 1.062 157 W CA -0.954 56.264 57.345 -0.212 0.000 1.233 157 W CB 1.929 31.070 29.460 -0.531 0.000 1.413 157 W HN 0.439 nan 8.180 nan 0.000 0.489 158 L N 8.833 129.687 121.223 -0.615 0.000 2.313 158 L HA 0.245 4.584 4.340 -0.001 0.000 0.273 158 L C -1.101 175.302 176.870 -0.780 0.000 1.028 158 L CA -1.712 52.867 54.840 -0.434 0.000 0.871 158 L CB 1.354 43.292 42.059 -0.201 0.000 1.242 158 L HN 0.236 nan 8.230 nan 0.000 0.434 159 P HA -0.197 nan 4.420 nan 0.000 0.219 159 P C 0.901 178.074 177.300 -0.212 0.000 1.146 159 P CA 1.277 64.205 63.100 -0.286 0.000 0.808 159 P CB 0.467 32.227 31.700 0.099 0.000 0.779 160 Q N -1.703 117.964 119.800 -0.222 0.000 2.311 160 Q HA -0.076 4.263 4.340 -0.001 0.000 0.203 160 Q C 1.105 176.786 176.000 -0.532 0.000 0.954 160 Q CA 1.104 56.691 55.803 -0.360 0.000 0.885 160 Q CB -0.215 28.246 28.738 -0.462 0.000 0.963 160 Q HN 0.446 nan 8.270 nan 0.000 0.471 161 Y N -1.103 119.033 120.300 -0.273 0.000 2.471 161 Y HA 0.266 4.815 4.550 -0.001 0.000 0.249 161 Y C -0.098 175.595 175.900 -0.344 0.000 1.116 161 Y CA -0.601 57.347 58.100 -0.254 0.000 1.240 161 Y CB 0.340 38.662 38.460 -0.229 0.000 1.251 161 Y HN 0.007 nan 8.280 nan 0.000 0.527 162 N N 1.145 119.565 118.700 -0.466 0.000 2.740 162 N HA -0.195 4.544 4.740 -0.001 0.000 0.248 162 N C -0.926 174.179 175.510 -0.675 0.000 1.062 162 N CA 0.218 52.818 53.050 -0.749 0.000 0.704 162 N CB -1.179 37.244 38.487 -0.106 0.000 0.968 162 N HN 0.269 nan 8.380 nan 0.000 0.547 163 I N 1.241 121.369 120.570 -0.736 0.000 2.377 163 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 163 I C -0.177 175.763 176.117 -0.295 0.000 0.987 163 I CA -0.747 60.337 61.300 -0.361 0.000 1.185 163 I CB 1.512 39.355 38.000 -0.261 0.000 1.341 163 I HN 0.001 nan 8.210 nan 0.000 0.455 164 L N 8.172 129.408 121.223 0.021 0.000 2.325 164 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 164 L C -0.725 176.194 176.870 0.081 0.000 1.004 164 L CA -0.389 54.557 54.840 0.177 0.000 0.823 164 L CB 1.664 43.904 42.059 0.301 0.000 1.236 164 L HN 0.286 nan 8.230 nan 0.000 0.415 165 V N 6.203 126.158 119.914 0.068 0.000 2.320 165 V HA 0.325 4.444 4.120 -0.001 0.000 0.265 165 V C 1.280 177.418 176.094 0.073 0.000 1.048 165 V CA 0.273 62.596 62.300 0.039 0.000 0.865 165 V CB 0.506 32.338 31.823 0.014 0.000 1.043 165 V HN 0.980 nan 8.190 nan 0.000 0.474 166 G N 3.234 112.076 108.800 0.069 0.000 2.464 166 G HA2 0.367 4.326 3.960 -0.001 0.000 0.217 166 G HA3 0.367 4.326 3.960 -0.001 0.000 0.217 166 G C 0.886 175.824 174.900 0.063 0.000 1.138 166 G CA 0.652 45.803 45.100 0.086 0.000 0.793 166 G HN 1.325 nan 8.290 nan 0.000 0.539 170 V N 2.145 122.181 119.914 0.203 0.000 2.487 170 V HA 0.575 4.694 4.120 -0.001 0.000 0.298 170 V C -0.401 175.724 176.094 0.052 0.000 1.028 170 V CA -0.782 61.603 62.300 0.142 0.000 0.860 170 V CB 1.708 33.594 31.823 0.105 0.000 0.991 170 V HN -0.038 nan 8.190 nan 0.000 0.427 171 K N 2.137 122.561 120.400 0.041 0.000 2.095 171 K HA 0.559 4.879 4.320 -0.001 0.000 0.252 171 K C 0.443 177.076 176.600 0.056 0.000 0.977 171 K CA -0.350 55.935 56.287 -0.003 0.000 0.900 171 K CB 1.791 34.291 32.500 -0.000 0.000 1.060 171 K HN 0.832 nan 8.250 nan 0.000 0.449 172 S N -0.557 115.155 115.700 0.020 0.000 2.608 172 S HA -0.017 4.453 4.470 -0.001 0.000 0.261 172 S C 1.393 176.026 174.600 0.055 0.000 1.314 172 S CA 0.025 58.246 58.200 0.035 0.000 0.992 172 S CB 0.811 64.022 63.200 0.019 0.000 0.935 172 S HN 0.601 nan 8.310 nan 0.000 0.564 173 T N 0.674 115.197 114.554 -0.051 0.000 2.759 173 T HA -0.143 4.207 4.350 -0.001 0.000 0.269 173 T C 1.797 176.281 174.700 -0.359 0.000 1.042 173 T CA 2.059 64.013 62.100 -0.242 0.000 1.140 173 T CB -0.990 67.784 68.868 -0.156 0.000 0.864 173 T HN 0.894 nan 8.240 nan 0.000 0.455 174 S N 0.058 115.684 115.700 -0.123 0.000 2.548 174 S HA 0.559 5.029 4.470 -0.001 0.000 0.215 174 S C 0.880 175.514 174.600 0.057 0.000 0.976 174 S CA 0.166 58.331 58.200 -0.059 0.000 0.908 174 S CB -0.124 63.066 63.200 -0.016 0.000 0.781 174 S HN 0.588 nan 8.310 nan 0.000 0.519 175 A N 1.696 124.600 122.820 0.140 0.000 2.540 175 A HA 0.376 4.695 4.320 -0.001 0.000 0.239 175 A C 0.863 178.589 177.584 0.235 0.000 1.061 175 A CA -0.103 52.049 52.037 0.192 0.000 0.758 175 A CB 0.185 19.286 19.000 0.168 0.000 0.991 175 A HN 0.550 nan 8.150 nan 0.000 0.502 176 K N 0.520 120.995 120.400 0.125 0.000 2.402 176 K HA 0.117 4.436 4.320 -0.001 0.000 0.203 176 K C -0.384 176.234 176.600 0.030 0.000 1.077 176 K CA -0.091 56.241 56.287 0.075 0.000 1.051 176 K CB 0.636 33.174 32.500 0.063 0.000 0.907 176 K HN 0.766 nan 8.250 nan 0.000 0.554 177 D N 0.537 120.968 120.400 0.053 0.000 2.248 177 D HA 0.210 4.849 4.640 -0.001 0.000 0.246 177 D C 0.531 176.862 176.300 0.051 0.000 1.027 177 D CA -0.346 53.686 54.000 0.053 0.000 0.853 177 D CB 1.973 42.828 40.800 0.091 0.000 1.243 177 D HN -0.090 nan 8.370 nan 0.000 0.462 178 L N 2.269 123.512 121.223 0.032 0.000 2.446 178 L HA 0.219 4.558 4.340 -0.001 0.000 0.219 178 L C 1.511 178.524 176.870 0.238 0.000 1.116 178 L CA 0.630 55.495 54.840 0.042 0.000 0.844 178 L CB -0.347 41.667 42.059 -0.075 0.000 0.970 178 L HN 0.729 nan 8.230 nan 0.000 0.457 179 G N 0.368 109.301 108.800 0.221 0.000 2.545 179 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 179 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 179 G C -0.336 174.725 174.900 0.267 0.000 1.314 179 G CA -0.398 44.868 45.100 0.277 0.000 0.906 179 G HN 0.179 nan 8.290 nan 0.000 0.563 180 N N 0.774 119.654 118.700 0.301 0.000 2.431 180 N HA 0.247 4.986 4.740 -0.001 0.000 0.265 180 N C 1.389 177.027 175.510 0.214 0.000 1.184 180 N CA 0.700 53.884 53.050 0.223 0.000 0.943 180 N CB 1.050 39.658 38.487 0.201 0.000 1.080 180 N HN 1.413 nan 8.380 nan 0.000 0.477 181 V N 1.675 121.677 119.914 0.148 0.000 3.319 181 V HA 0.344 4.463 4.120 -0.001 0.000 0.317 181 V C 1.789 177.893 176.094 0.017 0.000 1.411 181 V CA 0.350 62.720 62.300 0.116 0.000 1.112 181 V CB -0.345 31.572 31.823 0.157 0.000 1.031 181 V HN 0.523 nan 8.190 nan 0.000 0.448 182 A N 0.931 123.759 122.820 0.013 0.000 1.940 182 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 182 A C 1.671 179.218 177.584 -0.063 0.000 1.176 182 A CA 2.192 54.219 52.037 -0.017 0.000 0.631 182 A CB -0.414 18.589 19.000 0.005 0.000 0.814 182 A HN 0.564 nan 8.150 nan 0.000 0.446 183 D N -0.637 119.729 120.400 -0.057 0.000 2.388 183 D HA 0.436 5.075 4.640 -0.001 0.000 0.221 183 D C 0.427 176.598 176.300 -0.215 0.000 1.133 183 D CA 0.601 54.547 54.000 -0.091 0.000 0.831 183 D CB 0.229 41.062 40.800 0.054 0.000 0.962 183 D HN 0.429 nan 8.370 nan 0.000 0.502 184 A N 0.109 122.787 122.820 -0.235 0.000 2.264 184 A HA 0.528 4.847 4.320 -0.001 0.000 0.304 184 A C -0.964 176.400 177.584 -0.366 0.000 1.100 184 A CA -0.409 51.499 52.037 -0.215 0.000 0.839 184 A CB 0.597 19.578 19.000 -0.032 0.000 1.121 184 A HN 0.077 nan 8.150 nan 0.000 0.496 185 Y N 1.403 121.685 120.300 -0.030 0.000 2.837 185 Y HA 0.296 4.846 4.550 -0.001 0.000 0.356 185 Y C 1.143 177.129 175.900 0.144 0.000 1.035 185 Y CA -0.518 57.599 58.100 0.028 0.000 1.165 185 Y CB 0.792 39.239 38.460 -0.020 0.000 1.147 185 Y HN 0.315 nan 8.280 nan 0.000 0.628 186 V N 0.918 120.985 119.914 0.255 0.000 2.324 186 V HA -0.374 3.745 4.120 -0.001 0.000 0.250 186 V C 2.278 178.520 176.094 0.246 0.000 1.060 186 V CA 2.475 64.967 62.300 0.320 0.000 1.042 186 V CB -0.204 31.726 31.823 0.179 0.000 0.650 186 V HN 0.784 nan 8.190 nan 0.000 0.450 187 N N -0.130 118.673 118.700 0.172 0.000 2.188 187 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 187 N C 1.828 177.426 175.510 0.146 0.000 1.018 187 N CA 1.399 54.525 53.050 0.128 0.000 0.858 187 N CB 0.076 38.618 38.487 0.092 0.000 0.989 187 N HN 0.627 nan 8.380 nan 0.000 0.426 188 E N -0.593 119.717 120.200 0.183 0.000 2.285 188 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 188 E C 1.485 178.190 176.600 0.176 0.000 0.997 188 E CA 0.019 56.500 56.400 0.135 0.000 0.845 188 E CB -0.129 29.624 29.700 0.089 0.000 0.782 188 E HN 0.446 nan 8.360 nan 0.000 0.491 189 W N 2.015 123.333 121.300 0.030 0.000 2.304 189 W HA -0.236 4.424 4.660 -0.001 0.000 0.315 189 W C 2.156 178.670 176.519 -0.009 0.000 1.233 189 W CA 1.704 59.056 57.345 0.012 0.000 1.261 189 W CB -0.638 28.840 29.460 0.031 0.000 1.150 189 W HN -0.017 nan 8.180 nan 0.000 0.494 190 S N -0.311 115.534 115.700 0.242 0.000 2.370 190 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 190 S C 1.755 176.410 174.600 0.090 0.000 1.033 190 S CA 2.259 60.520 58.200 0.102 0.000 1.011 190 S CB -0.760 62.460 63.200 0.032 0.000 0.852 190 S HN 0.266 nan 8.310 nan 0.000 0.457 191 T N 1.939 116.539 114.554 0.076 0.000 2.788 191 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 191 T C 2.143 176.856 174.700 0.021 0.000 1.044 191 T CA 1.444 63.565 62.100 0.035 0.000 1.139 191 T CB -0.362 68.515 68.868 0.016 0.000 0.867 191 T HN 0.338 nan 8.240 nan 0.000 0.454 192 S N 1.068 116.783 115.700 0.025 0.000 2.368 192 S HA 0.035 4.505 4.470 -0.001 0.000 0.225 192 S C 2.031 176.652 174.600 0.035 0.000 1.030 192 S CA 0.827 59.004 58.200 -0.038 0.000 0.999 192 S CB -0.363 62.773 63.200 -0.108 0.000 0.844 192 S HN 0.427 nan 8.310 nan 0.000 0.459 193 I N 1.519 122.163 120.570 0.124 0.000 2.315 193 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 193 I C 2.456 178.621 176.117 0.079 0.000 1.117 193 I CA 0.963 62.342 61.300 0.131 0.000 1.404 193 I CB -0.290 37.804 38.000 0.157 0.000 1.071 193 I HN 0.211 nan 8.210 nan 0.000 0.419 194 E N 0.877 121.109 120.200 0.053 0.000 2.110 194 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 194 E C 1.786 178.394 176.600 0.012 0.000 0.988 194 E CA 0.949 57.363 56.400 0.024 0.000 0.804 194 E CB -0.390 29.318 29.700 0.014 0.000 0.745 194 E HN 0.513 nan 8.360 nan 0.000 0.458 195 N N 0.491 119.207 118.700 0.027 0.000 2.188 195 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 195 N C 2.014 177.560 175.510 0.059 0.000 1.018 195 N CA 0.689 53.767 53.050 0.047 0.000 0.858 195 N CB -0.242 38.288 38.487 0.072 0.000 0.989 195 N HN 0.019 nan 8.380 nan 0.000 0.426 196 V N 1.574 121.555 119.914 0.113 0.000 2.307 196 V HA -0.129 3.991 4.120 -0.001 0.000 0.245 196 V C 2.392 178.466 176.094 -0.034 0.000 1.045 196 V CA 1.062 63.429 62.300 0.112 0.000 1.024 196 V CB -0.493 31.466 31.823 0.228 0.000 0.651 196 V HN 0.201 nan 8.190 nan 0.000 0.449 197 L N -0.474 120.750 121.223 0.002 0.000 2.083 197 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 197 L C 2.556 179.371 176.870 -0.092 0.000 1.083 197 L CA 1.679 56.508 54.840 -0.018 0.000 0.752 197 L CB -0.547 41.517 42.059 0.008 0.000 0.899 197 L HN 0.291 nan 8.230 nan 0.000 0.433 198 K N -0.554 119.773 120.400 -0.121 0.000 2.155 198 K HA -0.151 4.168 4.320 -0.001 0.000 0.203 198 K C 2.256 178.686 176.600 -0.283 0.000 1.052 198 K CA 0.881 57.075 56.287 -0.155 0.000 0.948 198 K CB -0.051 32.378 32.500 -0.119 0.000 0.728 198 K HN 0.176 nan 8.250 nan 0.000 0.448 199 R N 0.180 120.387 120.500 -0.487 0.000 2.062 199 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 199 R C -0.020 175.741 176.300 -0.898 0.000 1.125 199 R CA 1.026 56.614 56.100 -0.853 0.000 0.966 199 R CB 0.216 29.623 30.300 -1.487 0.000 0.861 199 R HN 0.042 nan 8.270 nan 0.000 0.433 200 Y N 0.598 120.603 120.300 -0.492 0.000 2.593 200 Y HA 0.338 4.888 4.550 -0.001 0.000 0.331 200 Y C 0.663 176.387 175.900 -0.292 0.000 0.986 200 Y CA -0.766 56.962 58.100 -0.621 0.000 1.262 200 Y CB 1.088 38.873 38.460 -1.126 0.000 1.098 200 Y HN -0.066 nan 8.280 nan 0.000 0.506 201 R N 0.972 121.429 120.500 -0.071 0.000 2.193 201 R HA -0.041 4.298 4.340 -0.001 0.000 0.213 201 R C -0.041 176.291 176.300 0.054 0.000 1.055 201 R CA 0.612 56.704 56.100 -0.013 0.000 0.995 201 R CB 0.141 30.424 30.300 -0.027 0.000 0.893 201 R HN 0.438 nan 8.270 nan 0.000 0.459 202 N N 0.593 119.365 118.700 0.121 0.000 2.623 202 N HA 0.284 5.023 4.740 -0.001 0.000 0.256 202 N C -1.449 174.232 175.510 0.284 0.000 1.045 202 N CA -0.228 52.918 53.050 0.161 0.000 0.863 202 N CB 0.831 39.400 38.487 0.138 0.000 1.182 202 N HN -0.056 nan 8.380 nan 0.000 0.523 203 I N 2.060 122.778 120.570 0.246 0.000 2.359 203 I HA 0.298 4.467 4.170 -0.001 0.000 0.294 203 I C 0.615 176.834 176.117 0.170 0.000 0.987 203 I CA -0.718 60.769 61.300 0.312 0.000 1.225 203 I CB 1.638 39.806 38.000 0.280 0.000 1.366 203 I HN 0.527 nan 8.210 nan 0.000 0.466 204 N N 3.849 122.622 118.700 0.122 0.000 2.436 204 N HA 0.233 4.973 4.740 -0.001 0.000 0.178 204 N C 0.030 175.562 175.510 0.036 0.000 1.026 204 N CA 0.406 53.488 53.050 0.053 0.000 0.880 204 N CB 0.522 39.018 38.487 0.016 0.000 1.061 204 N HN 0.697 nan 8.380 nan 0.000 0.434 205 A N -0.090 122.747 122.820 0.029 0.000 2.549 205 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 205 A C -1.422 176.182 177.584 0.034 0.000 1.061 205 A CA -0.467 51.578 52.037 0.014 0.000 0.690 205 A CB 1.605 20.588 19.000 -0.028 0.000 1.287 205 A HN -0.143 nan 8.150 nan 0.000 0.402 206 V N 1.580 121.516 119.914 0.035 0.000 2.577 206 V HA 0.446 4.565 4.120 -0.001 0.000 0.303 206 V C -0.571 175.536 176.094 0.021 0.000 1.042 206 V CA -0.592 61.739 62.300 0.050 0.000 0.872 206 V CB 1.768 33.637 31.823 0.077 0.000 0.998 206 V HN 0.718 nan 8.190 nan 0.000 0.423 207 V N 7.807 127.728 119.914 0.011 0.000 2.348 207 V HA 0.354 4.474 4.120 -0.001 0.000 0.270 207 V C -1.818 174.275 176.094 -0.002 0.000 1.037 207 V CA -1.454 60.841 62.300 -0.008 0.000 0.872 207 V CB 1.369 33.174 31.823 -0.031 0.000 1.002 207 V HN 0.716 nan 8.190 nan 0.000 0.464 208 P HA 0.172 nan 4.420 nan 0.000 0.276 208 P C 1.089 178.355 177.300 -0.056 0.000 1.261 208 P CA -0.111 62.971 63.100 -0.029 0.000 0.800 208 P CB 1.279 32.952 31.700 -0.045 0.000 1.066 209 G N 0.029 108.771 108.800 -0.097 0.000 2.469 209 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.220 209 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.220 209 G C 0.662 175.570 174.900 0.012 0.000 1.136 209 G CA 0.874 45.933 45.100 -0.068 0.000 0.759 209 G HN 0.880 nan 8.290 nan 0.000 0.562 210 H N -3.040 116.054 119.070 0.041 0.000 3.112 210 H HA 0.507 5.063 4.556 -0.001 0.000 0.347 210 H C 0.137 175.501 175.328 0.060 0.000 1.188 210 H CA -0.546 55.538 56.048 0.059 0.000 1.240 210 H CB 1.051 30.875 29.762 0.104 0.000 1.920 210 H HN 0.987 nan 8.280 nan 0.000 0.535 211 G N 1.535 110.440 108.800 0.176 0.000 2.373 211 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.634 211 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.634 211 G C -1.193 173.741 174.900 0.058 0.000 1.267 211 G CA -0.810 44.357 45.100 0.112 0.000 1.008 211 G HN 0.676 nan 8.290 nan 0.000 0.497 212 E N -0.588 119.635 120.200 0.038 0.000 2.383 212 E HA 0.427 4.777 4.350 -0.001 0.000 0.264 212 E C 0.876 177.479 176.600 0.005 0.000 1.050 212 E CA -0.465 55.946 56.400 0.018 0.000 0.896 212 E CB 1.440 31.147 29.700 0.010 0.000 0.982 212 E HN 0.572 nan 8.360 nan 0.000 0.424 213 V N 1.825 121.737 119.914 -0.004 0.000 2.740 213 V HA 0.349 4.469 4.120 -0.001 0.000 0.303 213 V C 0.998 177.087 176.094 -0.008 0.000 1.054 213 V CA 0.901 63.194 62.300 -0.010 0.000 1.106 213 V CB 1.005 32.813 31.823 -0.025 0.000 0.957 213 V HN 0.823 nan 8.190 nan 0.000 0.486 214 G N 3.178 111.978 108.800 -0.000 0.000 3.195 214 G HA2 0.693 4.653 3.960 -0.001 0.000 0.217 214 G HA3 0.693 4.653 3.960 -0.001 0.000 0.217 214 G C -1.167 173.742 174.900 0.015 0.000 1.166 214 G CA 0.100 45.202 45.100 0.003 0.000 0.812 214 G HN 0.722 nan 8.290 nan 0.000 0.617 215 D N -1.584 118.832 120.400 0.026 0.000 2.898 215 D HA 0.250 4.890 4.640 -0.001 0.000 0.266 215 D C 1.200 177.536 176.300 0.061 0.000 1.173 215 D CA -0.644 53.382 54.000 0.043 0.000 1.078 215 D CB 0.619 41.441 40.800 0.036 0.000 1.326 215 D HN 0.397 nan 8.370 nan 0.000 0.622 216 K N -0.451 119.991 120.400 0.071 0.000 2.286 216 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 216 K C 1.832 178.471 176.600 0.066 0.000 1.045 216 K CA 1.542 57.875 56.287 0.078 0.000 0.935 216 K CB -0.843 31.701 32.500 0.075 0.000 0.737 216 K HN 0.506 nan 8.250 nan 0.000 0.460 217 G N 1.283 110.114 108.800 0.052 0.000 2.462 217 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.220 217 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.220 217 G C 1.404 176.349 174.900 0.075 0.000 1.121 217 G CA 0.528 45.658 45.100 0.049 0.000 0.758 217 G HN 0.225 nan 8.290 nan 0.000 0.559 218 L N -0.322 120.945 121.223 0.074 0.000 2.083 218 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 218 L C 2.855 179.790 176.870 0.109 0.000 1.083 218 L CA 0.536 55.437 54.840 0.100 0.000 0.752 218 L CB -0.381 41.723 42.059 0.074 0.000 0.899 218 L HN 0.214 nan 8.230 nan 0.000 0.433 219 L N -0.580 120.697 121.223 0.091 0.000 2.056 219 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 219 L C 2.508 179.410 176.870 0.054 0.000 1.078 219 L CA 1.078 55.967 54.840 0.081 0.000 0.749 219 L CB -0.409 41.703 42.059 0.089 0.000 0.901 219 L HN 0.245 nan 8.230 nan 0.000 0.433 220 L N -1.035 120.225 121.223 0.062 0.000 2.056 220 L HA -0.241 4.098 4.340 -0.001 0.000 0.207 220 L C 2.711 179.613 176.870 0.054 0.000 1.078 220 L CA 1.233 56.101 54.840 0.047 0.000 0.749 220 L CB -0.786 41.303 42.059 0.050 0.000 0.901 220 L HN 0.318 nan 8.230 nan 0.000 0.433 221 H N 0.195 119.253 119.070 -0.019 0.000 2.353 221 H HA -0.148 4.407 4.556 -0.001 0.000 0.300 221 H C 2.149 177.439 175.328 -0.063 0.000 1.090 221 H CA 2.130 58.158 56.048 -0.033 0.000 1.327 221 H CB -0.149 29.599 29.762 -0.023 0.000 1.383 221 H HN 0.109 nan 8.280 nan 0.000 0.508 222 T N 0.891 115.350 114.554 -0.158 0.000 2.788 222 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 222 T C 2.263 176.776 174.700 -0.311 0.000 1.044 222 T CA 1.261 63.190 62.100 -0.285 0.000 1.139 222 T CB -0.250 68.533 68.868 -0.142 0.000 0.867 222 T HN 0.244 nan 8.240 nan 0.000 0.454 223 L N 0.846 121.961 121.223 -0.181 0.000 2.083 223 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 223 L C 2.453 179.225 176.870 -0.163 0.000 1.083 223 L CA 1.103 55.852 54.840 -0.152 0.000 0.752 223 L CB -0.518 41.502 42.059 -0.066 0.000 0.899 223 L HN 0.162 nan 8.230 nan 0.000 0.433 224 D N 0.119 120.425 120.400 -0.156 0.000 2.117 224 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 224 D C 2.389 178.575 176.300 -0.190 0.000 0.987 224 D CA 1.121 55.041 54.000 -0.133 0.000 0.829 224 D CB -0.122 40.633 40.800 -0.074 0.000 0.961 224 D HN 0.276 nan 8.370 nan 0.000 0.460 225 L N 0.212 121.249 121.223 -0.310 0.000 2.131 225 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 225 L C 2.383 179.094 176.870 -0.266 0.000 1.092 225 L CA 0.566 55.223 54.840 -0.306 0.000 0.759 225 L CB -0.261 41.553 42.059 -0.408 0.000 0.903 225 L HN 0.031 nan 8.230 nan 0.000 0.435 226 L N -0.750 120.291 121.223 -0.305 0.000 2.313 226 L HA -0.065 4.275 4.340 -0.001 0.000 0.214 226 L C 1.403 178.183 176.870 -0.149 0.000 1.119 226 L CA 0.405 55.081 54.840 -0.272 0.000 0.809 226 L CB -0.288 41.565 42.059 -0.343 0.000 0.933 226 L HN 0.155 nan 8.230 nan 0.000 0.449 227 K N 0.000 120.327 120.400 -0.122 0.000 2.780 227 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 227 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543